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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -112.7925353 | -113.0924322 | 0.2998969 | 0.0000000 | 113.0924322 | ||||||
| cm-1 | 3578.3 | 2730.9 | 847.4 | ||||||||
| eV | -3069.241 | 0.444 | -3068.797 | -3077.402 | 0.339 | -3077.063 | 8.161 | 0.105 | 8.266 | 0.000 | 3077.402 |